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Showing structure for CHEM023953: 2'-Hydroxy-4'-methoxydihydrochalcone
1214726 -OEChem-10171914033D 35 36 0 0 0 0 0 0 0999 V2000 -0.1998 2.4269 -0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 2.5535 0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -1.2780 0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 1.1031 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 0.3388 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 0.2326 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 1.1962 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 0.5668 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 1.2650 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 -0.4973 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 0.1746 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -0.7514 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 0.6451 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 -0.6731 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -1.3714 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -1.3029 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 -0.6312 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7119 -1.3700 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 -2.6272 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 1.9836 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 1.5014 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 -0.5210 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -0.0389 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 -0.4533 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 0.7446 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 -1.3160 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7163 1.1887 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -2.3953 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 -1.8786 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -0.6838 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 -1.9976 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 2.8308 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4213 -2.9497 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -3.2960 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 -2.7046 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 2 32 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 17 2 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1214726 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 33 37 127 67 82 61 119 94 68 103 107 98 38 100 57 25 110 70 122 14 48 116 58 65 99 80 105 87 102 15 20 96 3 64 10 56 19 62 114 118 86 6 50 124 52 13 81 126 63 4 11 40 91 112 16 113 49 101 108 111 29 79 117 18 47 54 123 106 2 73 92 88 90 12 97 89 24 76 36 44 104 121 74 27 59 17 115 8 125 71 21 120 95 84 51 28 32 75 66 93 35 41 26 9 42 109 78 53 55 60 45 72 69 77 30 34 46 39 7 5 43 23 83 85 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.53 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.45 4 0.14 5 0.06 6 -0.14 7 0.42 8 0.09 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 donor 1 3 acceptor 6 6 10 11 16 17 18 rings 6 8 9 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 9 > <PUBCHEM_CONFORMER_ID> 0012890600000001 > <PUBCHEM_MMFF94_ENERGY> 61.5881 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10912923 1 18260274019022316608 11046707 91 18408321068720440316 11128504 68 17530972384545497910 11545043 162 17917427588703760400 117890 112 9295288331296642526 12107183 9 17688590459883640600 12236239 1 18186243918135040980 12596602 18 18131913767204110010 12633257 1 16486972959350427187 12916754 54 18334857229338675220 13167823 11 18407760318227780122 13288520 33 18411140242773015965 13533116 47 18265615562009958689 13551218 46 18342459218442081823 13675066 3 17131828742729677604 13862211 1 18342173423340038767 1420 369 18409164432872706498 14251752 14 17749098964404170229 14420673 8 18055923082740778958 14576447 43 17967532351262528442 15042514 8 18413110533329880057 15188451 53 18131342038337762367 15537594 2 18187651258400458266 17804303 29 18272652359113123497 17844677 252 18273218586611973136 17857418 61 18259981561576781938 1813 80 18113344098121736828 18222031 100 18260544549968644028 193927 3 18410020960878247306 19784866 240 18041282144850206503 200 152 17240485775841853652 20028762 73 18201154472381777607 20281475 54 18334292029333690736 20645477 70 15574990625278953248 21033648 29 16199855160338422816 21267235 1 18410301336738995031 22079108 93 13901907851640460255 22646028 1 18260828185572198372 22950370 63 18335143081250615452 2297311 6 18131081423901111900 23402539 116 18412823586469427781 235170 7 14634867514126821234 23522609 53 18119562948415416173 23559900 14 18341042012552448353 23596394 208 14273734002647621824 2767999 5 10375874056301244674 2838139 119 13253977619793283899 3004659 81 17821725040208089622 312423 11 18337118942163719820 314194 84 18040442083474796744 351380 3 18334574650787308946 4214541 1 18341051822231118536 4340502 62 14045475483221050599 465052 167 18411986892385872942 5104073 3 18201725093383387065 559249 180 18335135354667701503 573450 72 18409730621210408992 57724786 102 14117509996099623970 5924683 9 16343122740829166407 59682541 52 14201938134725624858 602551 16 18272086085403478794 76465 3 18334853935093094473 7970288 3 18336824298854586275 960060 61 16805602581726831302 > <PUBCHEM_SHAPE_MULTIPOLES> 373.4 13.96 2.21 1.01 5.42 0.21 0.09 -9.51 0.87 -2.67 0.1 1.04 -0.09 -0.97 > <PUBCHEM_SHAPE_SELFOVERLAP> 794.876 > <PUBCHEM_SHAPE_VOLUME> 207.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023953: 2'-Hydroxy-4'-methoxydihydrochalcone
